3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole

C13H15ClFN3O2 — CID 102885859

IUPAC3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1-c1ccc(OC)cc1F
InChIInChI=1S/C13H15ClFN3O2/c1-19-6-5-18-12(8-14)16-17-13(18)10-4-3-9(20-2)7-11(10)15/h3-4,7H,5-6,8H2,1-2H3
InChIKeyLXWLUHXIYPTRDT-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.48
Rot. Bonds6

About 3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole

3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 102885859) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID102885859
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CCl)nnc1-c1ccc(OC)cc1F
InChIInChI=1S/C13H15ClFN3O2/c1-19-6-5-18-12(8-14)16-17-13(18)10-4-3-9(20-2)7-11(10)15/h3-4,7H,5-6,8H2,1-2H3
InChIKeyLXWLUHXIYPTRDT-UHFFFAOYSA-N
XLogP2.48
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-5-(2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397456
3-(2-bromo-3-fluorophenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397450
3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole
CID 102885880
3-(chloromethyl)-5-(2,5-dichlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397493
3-(chloromethyl)-5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397524
[5-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 102885893
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole
CID 115397454
3-(3-bromo-4-methylphenyl)-5-(chloromethyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397533
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115398343
3-(5-chloro-2-fluorophenyl)-5-(chloromethyl)-4-propyl-1,2,4-triazole
CID 113302114
[4-cyclopropyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-3-yl]methanol
CID 102885831
3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397448

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole (CID 102885859) is 3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CCl)nnc1-c1ccc(OC)cc1F.
What is the InChIKey of 3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is LXWLUHXIYPTRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c1-19-6-5-18-12(8-14)16-17-13(18)10-4-3-9(20-2)7-11(10)15/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 299.73 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 102885859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).